1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

C24H21FN2OS — CID 4842647

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2ccccc12
InChIInChI=1S/C24H21FN2OS/c1-15-12-24(26-21-10-6-4-8-18(15)21)29-14-23(28)19-13-16(2)27(17(19)3)22-11-7-5-9-20(22)25/h4-13H,14H2,1-3H3
InChIKeyOEWZPKXKEWIHON-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.06
Rot. Bonds5

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 4842647) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID4842647
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2ccccc12
InChIInChI=1S/C24H21FN2OS/c1-15-12-24(26-21-10-6-4-8-18(15)21)29-14-23(28)19-13-16(2)27(17(19)3)22-11-7-5-9-20(22)25/h4-13H,14H2,1-3H3
InChIKeyOEWZPKXKEWIHON-UHFFFAOYSA-N
XLogP6.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4019313
2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31130373
N-(2,6-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4800101
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2394581
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
N-(2,4-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 3948917
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 4842647) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2ccccc12.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is OEWZPKXKEWIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-15-12-24(26-21-10-6-4-8-18(15)21)29-14-23(28)19-13-16(2)27(17(19)3)22-11-7-5-9-20(22)25/h4-13H,14H2,1-3H3.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 404.51 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 4842647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).